1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone

C18H14F6N4O — CID 164718540

IUPAC1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC(F)F)c1
InChIInChI=1S/C18H14F6N4O/c1-10(29)14-5-12(19)2-3-15(14)28-13(6-16(26-28)18(22,23)24)4-11-7-25-27(8-11)9-17(20)21/h2-3,5-8,17H,4,9H2,1H3
InChIKeyXSCFKDBPAMNWHD-UHFFFAOYSA-N
MW416.33 g/mol
LogP4.29
Rot. Bonds6

About 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone

1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone (PubChem CID 164718540) has the molecular formula C18H14F6N4O and a molecular weight of 416.33 g/mol. Its IUPAC name is 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
PubChem CID164718540
Molecular FormulaC18H14F6N4O
Molecular Weight416.33 g/mol
Exact Mass416.11
IUPAC Name1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC(F)F)c1
InChIInChI=1S/C18H14F6N4O/c1-10(29)14-5-12(19)2-3-15(14)28-13(6-16(26-28)18(22,23)24)4-11-7-25-27(8-11)9-17(20)21/h2-3,5-8,17H,4,9H2,1H3
InChIKeyXSCFKDBPAMNWHD-UHFFFAOYSA-N
XLogP4.29
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone (CID 164718540) is 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone is CC(=O)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC(F)F)c1.
What is the InChIKey of 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone?
The InChIKey is XSCFKDBPAMNWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N4O/c1-10(29)14-5-12(19)2-3-15(14)28-13(6-16(26-28)18(22,23)24)4-11-7-25-27(8-11)9-17(20)21/h2-3,5-8,17H,4,9H2,1H3.
What are the key properties of 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone?
1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone has a molecular weight of 416.33 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone is sourced from PubChem (CID 164718540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).